methyl-octadecyl-(4-undecylphenyl)azanium

C36H68N+ — CID 153446503

IUPACmethyl-octadecyl-(4-undecylphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)c1ccc(CCCCCCCCCCC)cc1
InChIInChI=1S/C36H67N/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-34-37(3)36-32-30-35(31-33-36)29-27-25-23-21-13-11-9-7-5-2/h30-33H,4-29,34H2,1-3H3/p+1
InChIKeyLHUPWAIKKOMZAL-UHFFFAOYSA-O
MW514.95 g/mol
LogP11.17
Rot. Bonds28

About methyl-octadecyl-(4-undecylphenyl)azanium

methyl-octadecyl-(4-undecylphenyl)azanium (PubChem CID 153446503) has the molecular formula C36H68N+ and a molecular weight of 514.95 g/mol. Its IUPAC name is methyl-octadecyl-(4-undecylphenyl)azanium.

Molecular Properties

Compound Namemethyl-octadecyl-(4-undecylphenyl)azanium
PubChem CID153446503
Molecular FormulaC36H68N+
Molecular Weight514.95 g/mol
Exact Mass514.53
IUPAC Namemethyl-octadecyl-(4-undecylphenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](C)c1ccc(CCCCCCCCCCC)cc1
InChIInChI=1S/C36H67N/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-34-37(3)36-32-30-35(31-33-36)29-27-25-23-21-13-11-9-7-5-2/h30-33H,4-29,34H2,1-3H3/p+1
InChIKeyLHUPWAIKKOMZAL-UHFFFAOYSA-O
XLogP11.17
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(4-undecylphenyl)azanium;dioctadecyl-(4-undecylphenyl)azanium
CID 158513623
1-butyl-4-nonylbenzene
CID 59545302
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
magnesium;1-ethyl-4-heptylbenzene;bromide
CID 156847228
4-heptyl-N,N-dimethylaniline
CID 20777180
CID 59957588
CID 59957588
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455

Frequently Asked Questions

What is the IUPAC name of methyl-octadecyl-(4-undecylphenyl)azanium?
The IUPAC name of methyl-octadecyl-(4-undecylphenyl)azanium (CID 153446503) is methyl-octadecyl-(4-undecylphenyl)azanium.
What is the SMILES notation for methyl-octadecyl-(4-undecylphenyl)azanium?
The canonical SMILES for methyl-octadecyl-(4-undecylphenyl)azanium is CCCCCCCCCCCCCCCCCC[NH+](C)c1ccc(CCCCCCCCCCC)cc1.
What is the InChIKey of methyl-octadecyl-(4-undecylphenyl)azanium?
The InChIKey is LHUPWAIKKOMZAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H67N/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-34-37(3)36-32-30-35(31-33-36)29-27-25-23-21-13-11-9-7-5-2/h30-33H,4-29,34H2,1-3H3/p+1.
What are the key properties of methyl-octadecyl-(4-undecylphenyl)azanium?
methyl-octadecyl-(4-undecylphenyl)azanium has a molecular weight of 514.95 g/mol, XLogP of 11.17, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-octadecyl-(4-undecylphenyl)azanium is sourced from PubChem (CID 153446503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).